Identification of bioactive agent in tinospora cordifolia by in- silico approach
Keywords:
Candida, molecular docking, ligand, antifingal interactionsAbstract
Candida species cause most fungal infections and contribute significantly to worldwide morbidity and mortality, making them a severe public health threat. Due to their ability to develop resistance to antifungal drugs, these opportunistic fungi defy therapeutic efforts, making them a severe problem in treating and managing Candida infections. Due to co-infection with immune-compromised persons, multidrug-resistant Candida spp. strains have developed as a global concern, which can lead to invasive candidiasis. The life-threatening variant of the illness may be treated quickly and effectively through drug repurposing. Hence, this research was done in tandem with a previous inquiry into the chemicals' ability to fight Candida spp. According to molecular docking and molecular dynamics studies, a total of five compounds, namely Cholesterol, Allopyranose, Melezitose, 1,6-Anhydro-B-D-Glucofuranose, and 1-(3-Cyanophenly)-2-Phenylethane isolated from the sample (in previous study) have the potential to inhibit the growth of further Candida albicans. After ligand binding, the protein-ligand interaction was also studied to know which residues are involved in bond formation. Out of these five ligands, only one ligand violated Lipinski's rule, namely Melezitose. Therefore, the compounds isolated in the previous study have a strong antifungal effect.
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